1-quinazolin-4-yloxycyclobutane-1-carboxylic acid

C13H12N2O3 — CID 127042190

IUPAC1-quinazolin-4-yloxycyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Oc2ncnc3ccccc23)CCC1
InChIInChI=1S/C13H12N2O3/c16-12(17)13(6-3-7-13)18-11-9-4-1-2-5-10(9)14-8-15-11/h1-2,4-5,8H,3,6-7H2,(H,16,17)
InChIKeyPNHGYYJNKZCULF-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.02
Rot. Bonds3

About 1-quinazolin-4-yloxycyclobutane-1-carboxylic acid

1-quinazolin-4-yloxycyclobutane-1-carboxylic acid (PubChem CID 127042190) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-quinazolin-4-yloxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-quinazolin-4-yloxycyclobutane-1-carboxylic acid
PubChem CID127042190
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name1-quinazolin-4-yloxycyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Oc2ncnc3ccccc23)CCC1
InChIInChI=1S/C13H12N2O3/c16-12(17)13(6-3-7-13)18-11-9-4-1-2-5-10(9)14-8-15-11/h1-2,4-5,8H,3,6-7H2,(H,16,17)
InChIKeyPNHGYYJNKZCULF-UHFFFAOYSA-N
XLogP2.02
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-quinazolin-4-yloxycyclobutane-1-carboxylic acid?
The IUPAC name of 1-quinazolin-4-yloxycyclobutane-1-carboxylic acid (CID 127042190) is 1-quinazolin-4-yloxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-quinazolin-4-yloxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-quinazolin-4-yloxycyclobutane-1-carboxylic acid is O=C(O)C1(Oc2ncnc3ccccc23)CCC1.
What is the InChIKey of 1-quinazolin-4-yloxycyclobutane-1-carboxylic acid?
The InChIKey is PNHGYYJNKZCULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-12(17)13(6-3-7-13)18-11-9-4-1-2-5-10(9)14-8-15-11/h1-2,4-5,8H,3,6-7H2,(H,16,17).
What are the key properties of 1-quinazolin-4-yloxycyclobutane-1-carboxylic acid?
1-quinazolin-4-yloxycyclobutane-1-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinazolin-4-yloxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 127042190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).